REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gtp_1_N DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 S N -1.113 114.593 115.700 0.010 0.000 6.434 2 S HA 0.128 nan 4.470 nan 0.000 0.095 2 S C -1.149 173.460 174.600 0.016 0.000 1.248 2 S CA 0.231 58.439 58.200 0.013 0.000 1.312 2 S CB 0.730 63.935 63.200 0.008 0.000 1.909 2 S HN -0.341 7.974 8.310 0.008 0.000 0.583 3 L N 2.517 123.742 121.223 0.003 0.000 2.325 3 L HA 0.230 nan 4.340 nan 0.000 0.278 3 L C -0.306 176.555 176.870 -0.015 0.000 1.023 3 L CA -0.566 54.271 54.840 -0.004 0.000 0.811 3 L CB 1.579 43.617 42.059 -0.036 0.000 1.249 3 L HN -0.226 8.001 8.230 -0.005 0.000 0.431 4 S N 3.094 118.787 115.700 -0.012 0.000 2.614 4 S HA 0.130 nan 4.470 nan 0.000 0.265 4 S C 0.788 175.362 174.600 -0.043 0.000 1.303 4 S CA -0.653 57.541 58.200 -0.010 0.000 1.000 4 S CB 1.220 64.436 63.200 0.025 0.000 0.935 4 S HN 0.300 8.610 8.310 0.000 0.000 0.551 5 K N 2.459 122.841 120.400 -0.029 0.000 2.063 5 K HA -0.373 nan 4.320 nan 0.000 0.208 5 K C 2.332 178.891 176.600 -0.068 0.000 1.048 5 K CA 3.501 59.764 56.287 -0.040 0.000 0.928 5 K CB -0.222 32.266 32.500 -0.020 0.000 0.713 5 K HN 0.687 8.930 8.250 -0.012 0.000 0.442 6 E N -1.194 118.973 120.200 -0.055 0.000 2.031 6 E HA -0.276 nan 4.350 nan 0.000 0.193 6 E C 1.983 178.380 176.600 -0.340 0.000 0.994 6 E CA 3.024 59.374 56.400 -0.083 0.000 0.800 6 E CB -0.860 28.889 29.700 0.082 0.000 0.752 6 E HN 0.165 8.503 8.360 -0.018 0.010 0.447 7 A N -0.922 121.622 122.820 -0.460 0.000 1.883 7 A HA -0.317 nan 4.320 nan 0.000 0.217 7 A C 2.068 179.405 177.584 -0.412 0.000 1.186 7 A CA 3.008 54.620 52.037 -0.708 0.000 0.624 7 A CB -0.934 17.881 19.000 -0.308 0.000 0.822 7 A HN -0.431 7.578 8.150 -0.236 0.000 0.444 8 A N -1.403 121.272 122.820 -0.242 0.000 1.865 8 A HA -0.331 nan 4.320 nan 0.000 0.217 8 A C 2.004 179.499 177.584 -0.149 0.000 1.191 8 A CA 3.049 54.987 52.037 -0.165 0.000 0.623 8 A CB -0.847 18.092 19.000 -0.101 0.000 0.826 8 A HN -0.170 7.864 8.150 -0.194 0.000 0.444 9 L N -1.712 119.430 121.223 -0.135 0.000 1.971 9 L HA -0.515 nan 4.340 nan 0.000 0.215 9 L C 2.290 179.105 176.870 -0.091 0.000 1.072 9 L CA 3.393 58.175 54.840 -0.097 0.000 0.758 9 L CB -0.443 41.575 42.059 -0.069 0.000 0.889 9 L HN -0.133 8.015 8.230 -0.135 0.000 0.433 10 V N -1.193 118.657 119.914 -0.108 0.000 2.287 10 V HA -0.559 nan 4.120 nan 0.000 0.248 10 V C 1.960 178.083 176.094 0.048 0.000 1.053 10 V CA 4.696 67.000 62.300 0.006 0.000 1.027 10 V CB -1.038 30.808 31.823 0.039 0.000 0.646 10 V HN 0.150 8.228 8.190 -0.187 0.000 0.447 11 H N -0.410 118.527 119.070 -0.223 0.000 2.319 11 H HA -0.447 nan 4.556 nan 0.000 0.299 11 H C 1.970 177.192 175.328 -0.177 0.000 1.092 11 H CA 3.735 59.565 56.048 -0.364 0.000 1.302 11 H CB -0.147 29.085 29.762 -0.883 0.000 1.373 11 H HN 0.021 8.197 8.280 -0.173 0.000 0.497 12 E N -0.898 119.121 120.200 -0.303 0.000 2.051 12 E HA -0.475 nan 4.350 nan 0.000 0.192 12 E C 2.270 178.758 176.600 -0.187 0.000 0.991 12 E CA 3.018 59.246 56.400 -0.286 0.000 0.799 12 E CB -0.136 29.464 29.700 -0.166 0.000 0.748 12 E HN 0.002 8.251 8.360 -0.186 0.000 0.449 13 A N -0.013 122.742 122.820 -0.108 0.000 1.873 13 A HA -0.294 nan 4.320 nan 0.000 0.218 13 A C 2.218 179.769 177.584 -0.055 0.000 1.193 13 A CA 3.241 55.241 52.037 -0.062 0.000 0.629 13 A CB -0.773 18.211 19.000 -0.027 0.000 0.826 13 A HN 0.150 8.243 8.150 -0.096 0.000 0.447 14 L N -2.479 118.725 121.223 -0.032 0.000 2.017 14 L HA -0.456 nan 4.340 nan 0.000 0.208 14 L C 2.375 179.220 176.870 -0.043 0.000 1.073 14 L CA 3.219 58.059 54.840 -0.000 0.000 0.745 14 L CB -0.433 41.696 42.059 0.116 0.000 0.894 14 L HN -0.026 8.197 8.230 -0.012 0.000 0.432 15 V N -1.093 118.741 119.914 -0.133 0.000 2.287 15 V HA -0.494 nan 4.120 nan 0.000 0.248 15 V C 2.640 178.678 176.094 -0.094 0.000 1.053 15 V CA 3.944 66.157 62.300 -0.145 0.000 1.027 15 V CB -1.280 30.369 31.823 -0.290 0.000 0.646 15 V HN -0.041 8.018 8.190 -0.218 0.000 0.447 16 A N 0.693 123.454 122.820 -0.099 0.000 1.892 16 A HA -0.294 nan 4.320 nan 0.000 0.218 16 A C 1.621 179.179 177.584 -0.044 0.000 1.188 16 A CA 3.062 55.058 52.037 -0.067 0.000 0.631 16 A CB -0.458 18.503 19.000 -0.065 0.000 0.822 16 A HN 0.411 8.485 8.150 -0.126 0.000 0.447 17 R N -3.109 117.367 120.500 -0.039 0.000 2.307 17 R HA 0.015 nan 4.340 nan 0.000 0.199 17 R C 0.068 176.357 176.300 -0.018 0.000 1.000 17 R CA -0.819 55.266 56.100 -0.025 0.000 1.023 17 R CB -0.147 30.139 30.300 -0.023 0.000 0.908 17 R HN -0.150 8.094 8.270 -0.045 0.000 0.473 18 G N -2.293 106.495 108.800 -0.019 0.000 2.198 18 G HA2 -0.339 nan 3.960 nan 0.000 0.257 18 G HA3 -0.339 nan 3.960 nan 0.000 0.257 18 G C -0.058 174.845 174.900 0.005 0.000 1.042 18 G CA 0.670 45.765 45.100 -0.007 0.000 0.791 18 G HN -0.302 7.762 8.290 -0.030 0.207 0.502 19 L N -2.619 118.609 121.223 0.008 0.000 2.808 19 L HA 0.203 nan 4.340 nan 0.000 0.246 19 L C -0.801 176.100 176.870 0.051 0.000 1.153 19 L CA -0.946 53.904 54.840 0.016 0.000 0.956 19 L CB 0.358 42.413 42.059 -0.007 0.000 1.270 19 L HN -0.135 8.075 8.230 0.000 0.020 0.528 20 E N -1.577 118.669 120.200 0.077 0.000 2.390 20 E HA -0.054 nan 4.350 nan 0.000 0.261 20 E C -0.023 176.655 176.600 0.130 0.000 1.076 20 E CA -0.240 56.252 56.400 0.153 0.000 0.905 20 E CB 1.169 30.975 29.700 0.177 0.000 0.984 20 E HN -0.616 7.714 8.360 0.049 0.060 0.427 21 T N 4.977 119.627 114.554 0.160 0.000 2.888 21 T HA 0.130 nan 4.350 nan 0.000 0.301 21 T C -1.795 172.957 174.700 0.086 0.000 1.001 21 T CA -0.331 61.831 62.100 0.103 0.000 1.147 21 T CB -0.193 68.727 68.868 0.086 0.000 0.931 21 T HN 0.242 8.619 8.240 0.228 0.000 0.541 22 P HA -0.112 nan 4.420 nan 0.000 0.252 22 P C -1.465 175.856 177.300 0.035 0.000 1.183 22 P CA 0.539 63.664 63.100 0.042 0.000 0.973 22 P CB -0.344 31.374 31.700 0.030 0.000 0.990 23 L N 2.649 123.903 121.223 0.052 0.000 2.354 23 L HA 0.315 nan 4.340 nan 0.000 0.269 23 L C -0.224 176.668 176.870 0.036 0.000 1.005 23 L CA -0.690 54.176 54.840 0.044 0.000 0.819 23 L CB 2.326 44.429 42.059 0.073 0.000 1.311 23 L HN -0.092 8.178 8.230 0.068 0.000 0.423 24 R N 3.069 123.581 120.500 0.019 0.000 2.532 24 R HA 0.431 nan 4.340 nan 0.000 0.295 24 R C -1.963 174.343 176.300 0.011 0.000 0.968 24 R CA -2.627 53.479 56.100 0.010 0.000 0.916 24 R CB 0.544 30.842 30.300 -0.004 0.000 1.124 24 R HN 0.198 8.475 8.270 0.012 0.000 0.463 25 P HA 0.091 nan 4.420 nan 0.000 0.269 25 P C -2.008 175.285 177.300 -0.011 0.000 1.209 25 P CA -1.060 62.042 63.100 0.004 0.000 0.776 25 P CB -0.066 31.633 31.700 -0.001 0.000 0.876 26 P HA -0.042 nan 4.420 nan 0.000 0.257 26 P C -0.182 177.089 177.300 -0.048 0.000 1.189 26 P CA 0.056 63.153 63.100 -0.005 0.000 0.780 26 P CB 0.416 32.126 31.700 0.017 0.000 0.772 27 V N 3.959 123.827 119.914 -0.078 0.000 2.380 27 V HA -0.218 nan 4.120 nan 0.000 0.251 27 V C 0.652 176.468 176.094 -0.464 0.000 1.063 27 V CA 1.690 63.856 62.300 -0.224 0.000 1.055 27 V CB -0.336 31.395 31.823 -0.153 0.000 0.657 27 V HN 0.381 8.548 8.190 -0.038 0.000 0.455 28 H N -3.931 115.151 119.070 0.020 0.000 3.038 28 H HA 0.185 nan 4.556 nan 0.000 0.362 28 H C -1.306 174.035 175.328 0.022 0.000 1.167 28 H CA -1.265 54.795 56.048 0.020 0.000 1.197 28 H CB 2.320 32.094 29.762 0.021 0.000 1.840 28 H HN -0.496 7.778 8.280 0.025 0.021 0.540 29 E N 3.885 124.179 120.200 0.157 0.000 2.059 29 E HA -0.048 nan 4.350 nan 0.000 0.262 29 E C -0.724 175.927 176.600 0.085 0.000 1.230 29 E CA 0.459 56.914 56.400 0.093 0.000 0.951 29 E CB -0.512 29.230 29.700 0.070 0.000 1.038 29 E HN 0.213 8.678 8.360 0.175 0.000 0.425 30 M N 4.524 124.172 119.600 0.081 0.000 2.472 30 M HA 0.127 nan 4.480 nan 0.000 0.331 30 M C -0.329 176.005 176.300 0.056 0.000 1.170 30 M CA -0.712 54.628 55.300 0.067 0.000 1.009 30 M CB 2.069 34.715 32.600 0.076 0.000 1.672 30 M HN -0.356 7.983 8.290 0.081 0.000 0.453 31 D N 2.264 122.693 120.400 0.048 0.000 2.372 31 D HA 0.081 nan 4.640 nan 0.000 0.243 31 D C 0.560 176.890 176.300 0.051 0.000 1.121 31 D CA 0.387 54.413 54.000 0.044 0.000 0.898 31 D CB 0.913 41.735 40.800 0.036 0.000 1.202 31 D HN 0.094 8.490 8.370 0.045 0.000 0.428 32 N N 2.417 121.148 118.700 0.050 0.000 2.205 32 N HA -0.385 nan 4.740 nan 0.000 0.186 32 N C 1.757 177.303 175.510 0.060 0.000 1.015 32 N CA 3.311 56.396 53.050 0.058 0.000 0.862 32 N CB -0.210 38.310 38.487 0.055 0.000 0.986 32 N HN 0.569 8.976 8.380 0.046 0.000 0.429 33 E N -1.937 118.292 120.200 0.049 0.000 2.051 33 E HA -0.326 nan 4.350 nan 0.000 0.192 33 E C 2.255 178.888 176.600 0.056 0.000 0.991 33 E CA 3.971 60.399 56.400 0.047 0.000 0.799 33 E CB -0.483 29.237 29.700 0.034 0.000 0.748 33 E HN 0.627 8.988 8.360 0.043 0.025 0.449 34 T N -2.834 111.752 114.554 0.053 0.000 2.821 34 T HA -0.149 nan 4.350 nan 0.000 0.267 34 T C 2.153 176.896 174.700 0.072 0.000 1.046 34 T CA 3.329 65.462 62.100 0.056 0.000 1.139 34 T CB -0.741 68.156 68.868 0.047 0.000 0.871 34 T HN -0.479 7.703 8.240 0.048 0.087 0.454 35 R N 1.549 122.095 120.500 0.078 0.000 2.081 35 R HA -0.352 nan 4.340 nan 0.000 0.235 35 R C 2.208 178.572 176.300 0.106 0.000 1.131 35 R CA 3.793 59.949 56.100 0.093 0.000 0.960 35 R CB -0.189 30.166 30.300 0.092 0.000 0.856 35 R HN -0.122 8.190 8.270 0.071 0.000 0.436 36 K N -0.340 120.119 120.400 0.098 0.000 2.009 36 K HA -0.385 nan 4.320 nan 0.000 0.210 36 K C 2.461 179.123 176.600 0.102 0.000 1.049 36 K CA 3.486 59.834 56.287 0.102 0.000 0.929 36 K CB -0.252 32.304 32.500 0.093 0.000 0.714 36 K HN 0.220 8.523 8.250 0.088 0.000 0.440 37 S N 0.058 115.818 115.700 0.101 0.000 2.370 37 S HA -0.342 nan 4.470 nan 0.000 0.226 37 S C 2.294 176.937 174.600 0.071 0.000 1.033 37 S CA 3.220 61.478 58.200 0.097 0.000 1.011 37 S CB -0.318 62.934 63.200 0.087 0.000 0.852 37 S HN -0.204 8.161 8.310 0.092 0.000 0.457 38 L N 2.045 123.323 121.223 0.092 0.000 2.017 38 L HA -0.342 nan 4.340 nan 0.000 0.208 38 L C 2.223 179.220 176.870 0.213 0.000 1.073 38 L CA 3.001 57.916 54.840 0.126 0.000 0.745 38 L CB -0.357 41.796 42.059 0.158 0.000 0.894 38 L HN -0.133 8.152 8.230 0.093 0.000 0.432 39 I N -1.149 119.532 120.570 0.186 0.000 2.179 39 I HA -0.625 nan 4.170 nan 0.000 0.242 39 I C 1.696 177.873 176.117 0.101 0.000 1.088 39 I CA 4.082 65.493 61.300 0.185 0.000 1.357 39 I CB -0.541 37.551 38.000 0.155 0.000 1.051 39 I HN 0.178 8.478 8.210 0.150 0.000 0.409 40 A N -1.060 121.771 122.820 0.018 0.000 1.908 40 A HA -0.339 nan 4.320 nan 0.000 0.218 40 A C 2.039 179.556 177.584 -0.112 0.000 1.181 40 A CA 3.518 55.492 52.037 -0.105 0.000 0.627 40 A CB -1.096 17.789 19.000 -0.192 0.000 0.818 40 A HN 0.584 8.760 8.150 0.044 0.000 0.445 41 G N -1.914 106.841 108.800 -0.076 0.000 2.459 41 G HA2 -0.395 nan 3.960 nan 0.000 0.217 41 G HA3 -0.395 nan 3.960 nan 0.000 0.217 41 G C 1.379 176.198 174.900 -0.136 0.000 1.183 41 G CA 2.205 47.228 45.100 -0.128 0.000 0.776 41 G HN 0.036 8.233 8.290 -0.033 0.073 0.552 42 H N 2.665 121.723 119.070 -0.020 0.000 2.387 42 H HA -0.234 nan 4.556 nan 0.000 0.299 42 H C 2.631 177.950 175.328 -0.015 0.000 1.099 42 H CA 3.922 59.967 56.048 -0.006 0.000 1.315 42 H CB -0.034 29.739 29.762 0.018 0.000 1.380 42 H HN -0.264 8.035 8.280 0.031 0.000 0.513 43 M N -1.198 118.449 119.600 0.077 0.000 2.117 43 M HA -0.274 nan 4.480 nan 0.000 0.262 43 M C 2.329 178.617 176.300 -0.021 0.000 1.065 43 M CA 2.027 57.336 55.300 0.014 0.000 1.114 43 M CB -1.462 31.110 32.600 -0.047 0.000 1.361 43 M HN 0.331 8.665 8.290 0.081 0.004 0.408 44 T N 2.909 117.428 114.554 -0.058 0.000 2.665 44 T HA -0.396 nan 4.350 nan 0.000 0.268 44 T C 2.320 176.997 174.700 -0.039 0.000 1.035 44 T CA 5.286 67.346 62.100 -0.067 0.000 1.151 44 T CB -0.800 68.012 68.868 -0.094 0.000 0.862 44 T HN 0.377 8.570 8.240 -0.078 0.000 0.438 45 E N 0.919 121.099 120.200 -0.034 0.000 2.077 45 E HA -0.292 nan 4.350 nan 0.000 0.193 45 E C 2.323 178.926 176.600 0.004 0.000 0.989 45 E CA 2.789 59.178 56.400 -0.018 0.000 0.800 45 E CB -0.719 28.968 29.700 -0.021 0.000 0.746 45 E HN -0.355 7.976 8.360 -0.047 0.000 0.452 46 I N 0.442 121.025 120.570 0.021 0.000 2.179 46 I HA -0.554 nan 4.170 nan 0.000 0.242 46 I C 2.229 178.355 176.117 0.015 0.000 1.088 46 I CA 3.863 65.180 61.300 0.028 0.000 1.357 46 I CB -0.153 37.873 38.000 0.044 0.000 1.051 46 I HN -0.075 8.083 8.210 0.029 0.070 0.409 47 M N -1.803 117.800 119.600 0.005 0.000 2.117 47 M HA -0.525 nan 4.480 nan 0.000 0.262 47 M C 2.392 178.691 176.300 -0.001 0.000 1.065 47 M CA 4.257 59.557 55.300 0.000 0.000 1.114 47 M CB -0.337 32.256 32.600 -0.011 0.000 1.361 47 M HN 0.124 8.415 8.290 0.001 0.000 0.408 48 Q N -0.674 119.123 119.800 -0.005 0.000 2.084 48 Q HA -0.265 nan 4.340 nan 0.000 0.202 48 Q C 3.269 179.269 176.000 0.000 0.000 0.978 48 Q CA 2.944 58.744 55.803 -0.005 0.000 0.844 48 Q CB -0.080 28.652 28.738 -0.010 0.000 0.898 48 Q HN -0.186 8.078 8.270 -0.009 0.000 0.426 49 L N -0.363 120.862 121.223 0.004 0.000 2.191 49 L HA -0.293 nan 4.340 nan 0.000 0.212 49 L C 1.471 178.346 176.870 0.009 0.000 1.103 49 L CA 2.784 57.629 54.840 0.008 0.000 0.769 49 L CB -0.088 41.978 42.059 0.012 0.000 0.908 49 L HN 0.060 8.219 8.230 0.005 0.074 0.438 50 L N -4.890 116.339 121.223 0.010 0.000 2.591 50 L HA -0.042 nan 4.340 nan 0.000 0.228 50 L C -0.113 176.761 176.870 0.008 0.000 1.133 50 L CA 0.117 54.963 54.840 0.011 0.000 0.880 50 L CB 0.094 42.161 42.059 0.014 0.000 1.033 50 L HN -0.540 7.556 8.230 0.009 0.139 0.450 51 N N -3.698 115.005 118.700 0.005 0.000 2.818 51 N HA -0.324 nan 4.740 nan 0.000 0.250 51 N C -0.666 174.845 175.510 0.002 0.000 1.108 51 N CA 1.156 54.208 53.050 0.003 0.000 0.745 51 N CB -1.570 36.919 38.487 0.004 0.000 1.104 51 N HN -0.067 8.092 8.380 0.004 0.224 0.557 52 L N -0.430 120.793 121.223 0.001 0.000 2.331 52 L HA 0.054 nan 4.340 nan 0.000 0.278 52 L C 0.052 176.920 176.870 -0.003 0.000 1.106 52 L CA -0.192 54.648 54.840 -0.000 0.000 0.824 52 L CB 0.464 42.523 42.059 -0.001 0.000 1.142 52 L HN -0.551 7.654 8.230 0.001 0.025 0.443 53 D N 3.891 124.290 120.400 -0.002 0.000 2.455 53 D HA -0.023 nan 4.640 nan 0.000 0.234 53 D C 0.779 177.077 176.300 -0.003 0.000 1.224 53 D CA -0.723 53.276 54.000 -0.002 0.000 0.999 53 D CB -0.574 40.225 40.800 -0.001 0.000 1.072 53 D HN 0.314 8.683 8.370 -0.001 0.000 0.514 54 L N 4.546 125.765 121.223 -0.006 0.000 2.642 54 L HA -0.194 nan 4.340 nan 0.000 0.236 54 L C 0.371 177.239 176.870 -0.002 0.000 1.169 54 L CA 1.404 56.240 54.840 -0.007 0.000 0.851 54 L CB -0.860 41.191 42.059 -0.014 0.000 0.968 54 L HN -0.093 8.133 8.230 -0.007 0.000 0.453 55 A N -1.700 121.119 122.820 -0.001 0.000 2.072 55 A HA -0.060 nan 4.320 nan 0.000 0.216 55 A C 0.355 177.940 177.584 0.002 0.000 1.156 55 A CA 0.123 52.160 52.037 0.001 0.000 0.701 55 A CB 0.548 19.548 19.000 0.000 0.000 0.816 55 A HN -0.575 7.730 8.150 -0.002 -0.157 0.458 56 D N 0.040 120.441 120.400 0.001 0.000 2.450 56 D HA -0.132 nan 4.640 nan 0.000 0.247 56 D C 1.161 177.463 176.300 0.003 0.000 1.162 56 D CA 0.665 54.666 54.000 0.001 0.000 0.879 56 D CB 1.560 42.360 40.800 0.000 0.000 1.163 56 D HN -0.634 7.701 8.370 -0.000 0.036 0.472 57 D N 6.523 126.925 120.400 0.003 0.000 2.149 57 D HA -0.401 nan 4.640 nan 0.000 0.194 57 D C 1.709 178.011 176.300 0.004 0.000 1.001 57 D CA 3.530 57.532 54.000 0.004 0.000 0.849 57 D CB -0.402 40.399 40.800 0.002 0.000 0.939 57 D HN 0.447 8.818 8.370 0.002 0.000 0.449 58 S N -0.533 115.168 115.700 0.001 0.000 2.383 58 S HA -0.162 nan 4.470 nan 0.000 0.227 58 S C 1.809 176.409 174.600 0.000 0.000 1.026 58 S CA 2.702 60.902 58.200 -0.000 0.000 0.981 58 S CB 0.056 63.255 63.200 -0.002 0.000 0.818 58 S HN -0.618 7.807 8.310 0.001 -0.115 0.472 59 L N 0.368 121.591 121.223 0.000 0.000 2.307 59 L HA -0.088 nan 4.340 nan 0.000 0.211 59 L C 2.302 179.173 176.870 0.001 0.000 1.099 59 L CA 1.261 56.099 54.840 -0.002 0.000 0.816 59 L CB -0.014 42.043 42.059 -0.004 0.000 0.952 59 L HN -0.583 7.694 8.230 0.001 -0.047 0.455 60 M N 1.167 120.772 119.600 0.008 0.000 2.147 60 M HA -0.531 nan 4.480 nan 0.000 0.253 60 M C 1.187 177.512 176.300 0.042 0.000 1.075 60 M CA 4.029 59.340 55.300 0.019 0.000 1.085 60 M CB 0.013 32.626 32.600 0.022 0.000 1.305 60 M HN 0.179 8.473 8.290 0.007 0.000 0.409 61 E N -5.090 115.141 120.200 0.052 0.000 2.502 61 E HA -0.018 nan 4.350 nan 0.000 0.194 61 E C 1.594 178.234 176.600 0.066 0.000 1.062 61 E CA 0.813 57.274 56.400 0.101 0.000 0.867 61 E CB -0.056 29.686 29.700 0.070 0.000 0.888 61 E HN 0.199 8.579 8.360 0.033 0.000 0.510 62 T N 3.128 117.690 114.554 0.012 0.000 2.635 62 T HA -0.176 nan 4.350 nan 0.000 0.267 62 T C -0.637 174.030 174.700 -0.056 0.000 1.040 62 T CA 6.594 68.682 62.100 -0.020 0.000 1.156 62 T CB -2.381 66.471 68.868 -0.026 0.000 0.863 62 T HN -0.135 7.946 8.240 0.007 0.164 0.430 63 P HA -0.240 nan 4.420 nan 0.000 0.216 63 P C 1.899 179.083 177.300 -0.193 0.000 1.150 63 P CA 3.620 66.614 63.100 -0.178 0.000 0.843 63 P CB -0.234 31.315 31.700 -0.251 0.000 0.787 64 H N -2.065 116.979 119.070 -0.045 0.000 2.333 64 H HA -0.150 nan 4.556 nan 0.000 0.302 64 H C 2.509 177.803 175.328 -0.056 0.000 1.075 64 H CA 4.078 60.102 56.048 -0.040 0.000 1.348 64 H CB 0.018 29.764 29.762 -0.026 0.000 1.393 64 H HN -0.611 7.591 8.280 -0.094 0.022 0.509 65 R N -0.074 120.465 120.500 0.065 0.000 2.096 65 R HA -0.416 nan 4.340 nan 0.000 0.240 65 R C 2.553 178.813 176.300 -0.066 0.000 1.139 65 R CA 3.901 60.001 56.100 0.000 0.000 0.952 65 R CB -0.251 30.044 30.300 -0.009 0.000 0.854 65 R HN -0.084 8.235 8.270 0.082 0.000 0.436 66 I N -1.143 119.347 120.570 -0.132 0.000 2.226 66 I HA -0.481 nan 4.170 nan 0.000 0.245 66 I C 1.457 177.329 176.117 -0.410 0.000 1.100 66 I CA 3.715 64.832 61.300 -0.305 0.000 1.374 66 I CB -0.342 37.442 38.000 -0.361 0.000 1.057 66 I HN 0.380 8.527 8.210 -0.105 0.000 0.413 67 A N -0.612 122.070 122.820 -0.230 0.000 1.883 67 A HA -0.396 nan 4.320 nan 0.000 0.217 67 A C 1.576 179.165 177.584 0.008 0.000 1.186 67 A CA 3.446 55.423 52.037 -0.100 0.000 0.624 67 A CB -1.043 17.953 19.000 -0.007 0.000 0.822 67 A HN -0.385 7.665 8.150 -0.166 0.000 0.444 68 K N -1.165 119.241 120.400 0.010 0.000 2.057 68 K HA -0.329 nan 4.320 nan 0.000 0.207 68 K C 1.992 178.613 176.600 0.034 0.000 1.049 68 K CA 3.031 59.338 56.287 0.034 0.000 0.931 68 K CB -0.030 32.483 32.500 0.022 0.000 0.714 68 K HN -0.118 8.133 8.250 0.001 0.000 0.440 69 M N 0.093 119.693 119.600 0.001 0.000 2.080 69 M HA -0.448 nan 4.480 nan 0.000 0.260 69 M C 2.452 178.802 176.300 0.083 0.000 1.068 69 M CA 3.785 59.087 55.300 0.005 0.000 1.109 69 M CB 0.008 32.593 32.600 -0.025 0.000 1.342 69 M HN -0.108 8.160 8.290 -0.037 0.000 0.405 70 Y N -2.025 118.243 120.300 -0.053 0.000 2.049 70 Y HA -0.387 nan 4.550 nan 0.000 0.277 70 Y C 2.705 178.685 175.900 0.133 0.000 1.143 70 Y CA 1.655 59.785 58.100 0.049 0.000 1.115 70 Y CB -1.239 37.389 38.460 0.279 0.000 0.975 70 Y HN -0.154 8.226 8.280 0.167 0.000 0.487 71 V N -1.253 118.840 119.914 0.298 0.000 2.307 71 V HA -0.400 nan 4.120 nan 0.000 0.245 71 V C 1.903 178.061 176.094 0.106 0.000 1.045 71 V CA 3.522 65.934 62.300 0.187 0.000 1.024 71 V CB -0.700 31.210 31.823 0.146 0.000 0.651 71 V HN -0.228 8.137 8.190 0.292 0.000 0.449 72 D N -4.083 116.360 120.400 0.072 0.000 2.240 72 D HA 0.070 nan 4.640 nan 0.000 0.206 72 D C 1.088 177.387 176.300 -0.001 0.000 0.963 72 D CA 2.248 56.267 54.000 0.032 0.000 0.863 72 D CB 0.650 41.463 40.800 0.023 0.000 0.973 72 D HN 0.188 8.498 8.370 0.079 0.107 0.501 73 E N -0.882 119.304 120.200 -0.024 0.000 2.587 73 E HA 0.133 nan 4.350 nan 0.000 0.260 73 E C 2.479 178.988 176.600 -0.151 0.000 0.928 73 E CA 0.843 57.197 56.400 -0.076 0.000 1.084 73 E CB 1.181 30.835 29.700 -0.077 0.000 2.100 73 E HN -0.423 7.830 8.360 -0.003 0.105 0.551 74 I N -2.523 117.887 120.570 -0.267 0.000 2.502 74 I HA -0.359 nan 4.170 nan 0.000 0.258 74 I C 0.332 176.138 176.117 -0.519 0.000 1.172 74 I CA 3.023 64.041 61.300 -0.470 0.000 1.430 74 I CB 0.122 37.703 38.000 -0.699 0.000 1.086 74 I HN -0.410 7.660 8.210 -0.234 0.000 0.440 75 F N -4.015 115.844 119.950 -0.153 0.000 2.698 75 F HA 0.371 nan 4.527 nan 0.000 0.304 75 F C 0.946 176.639 175.800 -0.178 0.000 1.108 75 F CA -2.768 55.110 58.000 -0.202 0.000 1.263 75 F CB -0.173 38.699 39.000 -0.213 0.000 1.013 75 F HN -0.728 7.411 8.300 -0.217 0.031 0.532 76 S N 2.705 118.389 115.700 -0.028 0.000 2.442 76 S HA -0.269 nan 4.470 nan 0.000 0.236 76 S C 2.574 177.067 174.600 -0.179 0.000 1.007 76 S CA 3.331 61.499 58.200 -0.054 0.000 0.965 76 S CB -0.479 62.697 63.200 -0.040 0.000 0.773 76 S HN 0.336 8.444 8.310 -0.071 0.160 0.504 77 G N 2.139 110.708 108.800 -0.385 0.000 2.470 77 G HA2 -0.213 nan 3.960 nan 0.000 0.220 77 G HA3 -0.213 nan 3.960 nan 0.000 0.220 77 G C 0.146 174.532 174.900 -0.857 0.000 1.121 77 G CA 1.617 46.115 45.100 -1.003 0.000 0.766 77 G HN 0.138 8.215 8.290 -0.291 0.038 0.553 78 L N -2.227 118.775 121.223 -0.369 0.000 2.362 78 L HA -0.236 nan 4.340 nan 0.000 0.219 78 L C -0.118 176.687 176.870 -0.108 0.000 1.134 78 L CA 1.041 55.757 54.840 -0.207 0.000 0.807 78 L CB -0.056 41.943 42.059 -0.100 0.000 0.927 78 L HN -0.682 7.360 8.230 -0.243 0.042 0.447 79 D N -1.582 118.772 120.400 -0.076 0.000 2.412 79 D HA 0.133 nan 4.640 nan 0.000 0.224 79 D C -0.127 176.263 176.300 0.150 0.000 1.093 79 D CA -1.822 52.213 54.000 0.058 0.000 0.850 79 D CB 0.438 41.276 40.800 0.063 0.000 1.046 79 D HN -0.656 7.484 8.370 -0.122 0.156 0.507 80 Y N 5.186 125.579 120.300 0.156 0.000 2.716 80 Y HA -0.322 nan 4.550 nan 0.000 0.302 80 Y C 0.888 176.839 175.900 0.085 0.000 1.160 80 Y CA 1.960 60.156 58.100 0.160 0.000 1.362 80 Y CB -0.739 37.698 38.460 -0.038 0.000 0.988 80 Y HN 0.518 9.035 8.280 0.395 0.000 0.546 81 A N -0.384 122.548 122.820 0.187 0.000 2.167 81 A HA -0.134 nan 4.320 nan 0.000 0.214 81 A C 0.786 178.434 177.584 0.106 0.000 1.151 81 A CA 1.989 54.096 52.037 0.117 0.000 0.735 81 A CB -0.749 18.302 19.000 0.085 0.000 0.802 81 A HN -0.267 8.190 8.150 0.177 -0.201 0.467 82 N N -3.049 115.740 118.700 0.149 0.000 2.280 82 N HA 0.086 nan 4.740 nan 0.000 0.192 82 N C -1.004 174.523 175.510 0.028 0.000 1.109 82 N CA -0.534 52.593 53.050 0.129 0.000 0.855 82 N CB 0.783 39.380 38.487 0.183 0.000 0.974 82 N HN -0.175 8.177 8.380 0.208 0.152 0.482 83 F N 4.724 124.477 119.950 -0.328 0.000 2.572 83 F HA -0.050 nan 4.527 nan 0.000 0.370 83 F C -1.158 174.420 175.800 -0.370 0.000 1.103 83 F CA -2.154 55.378 58.000 -0.779 0.000 1.286 83 F CB 0.495 39.104 39.000 -0.652 0.000 1.105 83 F HN -0.605 7.571 8.300 0.094 0.180 0.583 84 P HA 0.012 nan 4.420 nan 0.000 0.271 84 P C -1.962 175.224 177.300 -0.189 0.000 1.233 84 P CA -0.561 62.308 63.100 -0.385 0.000 0.789 84 P CB 0.763 32.193 31.700 -0.450 0.000 0.951 85 K N -0.707 119.637 120.400 -0.094 0.000 2.258 85 K HA 0.089 nan 4.320 nan 0.000 0.284 85 K C -0.613 175.968 176.600 -0.031 0.000 1.051 85 K CA -0.458 55.816 56.287 -0.021 0.000 0.923 85 K CB 0.737 33.228 32.500 -0.015 0.000 1.046 85 K HN 0.143 8.332 8.250 -0.102 0.000 0.474 86 I N 3.683 124.260 120.570 0.013 0.000 2.331 86 I HA 0.079 nan 4.170 nan 0.000 0.292 86 I C -0.818 175.304 176.117 0.008 0.000 0.998 86 I CA -0.868 60.436 61.300 0.007 0.000 1.267 86 I CB 1.139 39.170 38.000 0.052 0.000 1.386 86 I HN 0.322 8.563 8.210 0.052 0.000 0.476 87 T N 5.637 120.190 114.554 -0.003 0.000 2.792 87 T HA 0.374 nan 4.350 nan 0.000 0.280 87 T C -1.552 173.152 174.700 0.007 0.000 0.990 87 T CA -1.281 60.821 62.100 0.004 0.000 0.960 87 T CB 1.200 70.069 68.868 0.001 0.000 0.939 87 T HN 0.198 8.430 8.240 -0.013 0.000 0.439 88 L N 3.644 124.875 121.223 0.014 0.000 2.386 88 L HA 0.934 nan 4.340 nan 0.000 0.271 88 L C -0.707 176.179 176.870 0.026 0.000 0.993 88 L CA -1.122 53.730 54.840 0.020 0.000 0.819 88 L CB 2.713 44.783 42.059 0.019 0.000 1.294 88 L HN 0.184 8.423 8.230 0.014 0.000 0.414 89 I N -1.582 119.009 120.570 0.035 0.000 2.562 89 I HA 0.467 nan 4.170 nan 0.000 0.301 89 I C -1.158 174.981 176.117 0.038 0.000 1.003 89 I CA -1.988 59.332 61.300 0.033 0.000 1.127 89 I CB 3.565 41.584 38.000 0.032 0.000 1.304 89 I HN 0.849 9.085 8.210 0.044 0.000 0.446 90 E N 3.875 124.093 120.200 0.031 0.000 2.415 90 E HA -0.243 nan 4.350 nan 0.000 0.263 90 E C -0.139 176.482 176.600 0.035 0.000 0.995 90 E CA 0.456 56.875 56.400 0.031 0.000 0.915 90 E CB 0.620 30.334 29.700 0.023 0.000 0.951 90 E HN 0.412 8.787 8.360 0.026 0.000 0.449 91 N N 8.198 126.921 118.700 0.040 0.000 3.127 91 N HA -0.080 nan 4.740 nan 0.000 0.317 91 N C 0.544 176.070 175.510 0.026 0.000 1.242 91 N CA -0.912 52.161 53.050 0.039 0.000 1.203 91 N CB -1.207 37.308 38.487 0.047 0.000 1.462 91 N HN 0.329 8.734 8.380 0.041 0.000 0.546 92 K N 2.548 122.961 120.400 0.022 0.000 2.217 92 K HA -0.215 nan 4.320 nan 0.000 0.202 92 K C 0.800 177.408 176.600 0.013 0.000 1.051 92 K CA 2.766 59.063 56.287 0.016 0.000 0.952 92 K CB -0.128 32.381 32.500 0.015 0.000 0.736 92 K HN 0.252 8.452 8.250 0.025 0.065 0.453 93 M N -3.741 115.868 119.600 0.014 0.000 2.539 93 M HA -0.132 nan 4.480 nan 0.000 0.261 93 M C -0.536 175.768 176.300 0.006 0.000 1.069 93 M CA 0.181 55.487 55.300 0.010 0.000 1.081 93 M CB -0.324 32.282 32.600 0.010 0.000 1.412 93 M HN -0.539 7.732 8.290 0.019 0.030 0.482 94 K N -3.924 116.480 120.400 0.008 0.000 3.244 94 K HA -0.388 nan 4.320 nan 0.000 0.270 94 K C -0.633 175.966 176.600 -0.002 0.000 1.016 94 K CA -0.030 56.260 56.287 0.004 0.000 0.754 94 K CB -2.571 29.931 32.500 0.003 0.000 1.326 94 K HN -0.522 7.627 8.250 0.013 0.108 0.465 95 V N -0.632 119.279 119.914 -0.005 0.000 2.508 95 V HA -0.095 nan 4.120 nan 0.000 0.281 95 V C -0.076 176.002 176.094 -0.026 0.000 1.041 95 V CA 1.208 63.496 62.300 -0.021 0.000 1.016 95 V CB 0.153 31.956 31.823 -0.034 0.000 0.984 95 V HN -0.299 8.217 8.190 0.002 -0.324 0.478 96 D N 3.544 123.925 120.400 -0.031 0.000 2.500 96 D HA 0.009 nan 4.640 nan 0.000 0.217 96 D C -0.336 175.934 176.300 -0.050 0.000 1.159 96 D CA 0.092 54.071 54.000 -0.035 0.000 0.828 96 D CB 0.770 41.554 40.800 -0.026 0.000 1.039 96 D HN 0.302 8.655 8.370 -0.029 0.000 0.512 97 E N -0.358 119.811 120.200 -0.052 0.000 2.227 97 E HA 0.070 nan 4.350 nan 0.000 0.268 97 E C -1.005 175.554 176.600 -0.070 0.000 0.990 97 E CA -1.004 55.365 56.400 -0.051 0.000 0.856 97 E CB 1.677 31.359 29.700 -0.031 0.000 1.159 97 E HN -0.633 7.697 8.360 -0.050 0.000 0.401 98 M N -2.856 116.723 119.600 -0.034 0.000 2.238 98 M HA 0.150 nan 4.480 nan 0.000 0.347 98 M C -0.190 176.077 176.300 -0.054 0.000 1.173 98 M CA 0.227 55.521 55.300 -0.010 0.000 1.147 98 M CB 0.793 33.517 32.600 0.206 0.000 1.547 98 M HN -0.078 8.202 8.290 -0.016 0.000 0.455 99 V N 4.423 124.220 119.914 -0.195 0.000 2.398 99 V HA 0.297 nan 4.120 nan 0.000 0.286 99 V C -0.937 175.151 176.094 -0.010 0.000 1.026 99 V CA -0.540 61.669 62.300 -0.153 0.000 0.868 99 V CB 0.723 32.356 31.823 -0.318 0.000 0.982 99 V HN 0.677 8.651 8.190 -0.361 0.000 0.443 100 T N 8.255 122.847 114.554 0.064 0.000 2.807 100 T HA 0.498 nan 4.350 nan 0.000 0.279 100 T C -0.932 173.821 174.700 0.088 0.000 0.993 100 T CA -0.809 61.363 62.100 0.119 0.000 0.970 100 T CB 1.083 70.035 68.868 0.140 0.000 0.950 100 T HN 0.216 8.483 8.240 0.045 0.000 0.441 101 V N 8.455 128.428 119.914 0.098 0.000 2.313 101 V HA 0.390 nan 4.120 nan 0.000 0.278 101 V C -1.558 174.555 176.094 0.032 0.000 1.017 101 V CA -1.004 61.332 62.300 0.059 0.000 0.823 101 V CB 0.887 32.754 31.823 0.073 0.000 1.010 101 V HN 1.122 9.389 8.190 0.128 0.000 0.443 102 R N 4.757 125.242 120.500 -0.025 0.000 2.758 102 R HA 0.480 nan 4.340 nan 0.000 0.265 102 R C -0.356 175.886 176.300 -0.097 0.000 1.016 102 R CA -1.245 54.806 56.100 -0.081 0.000 1.040 102 R CB 1.649 31.830 30.300 -0.199 0.000 1.152 102 R HN 0.282 8.531 8.270 -0.035 0.000 0.503 103 D N -2.574 117.766 120.400 -0.100 0.000 2.708 103 D HA -0.342 nan 4.640 nan 0.000 0.236 103 D C -0.226 176.052 176.300 -0.036 0.000 1.146 103 D CA 1.591 55.548 54.000 -0.073 0.000 0.662 103 D CB -1.369 39.368 40.800 -0.104 0.000 1.059 103 D HN 0.160 8.472 8.370 -0.097 0.000 0.428 104 I N -0.293 120.266 120.570 -0.018 0.000 2.533 104 I HA -0.096 nan 4.170 nan 0.000 0.284 104 I C 0.325 176.439 176.117 -0.005 0.000 1.109 104 I CA 0.561 61.857 61.300 -0.007 0.000 1.412 104 I CB 0.478 38.482 38.000 0.006 0.000 1.396 104 I HN 0.028 8.230 8.210 -0.014 0.000 0.543 105 T N 9.304 123.853 114.554 -0.008 0.000 2.853 105 T HA 0.100 nan 4.350 nan 0.000 0.298 105 T C -0.917 173.778 174.700 -0.008 0.000 0.978 105 T CA 0.888 62.983 62.100 -0.007 0.000 1.152 105 T CB -0.373 68.489 68.868 -0.010 0.000 0.914 105 T HN 0.327 8.562 8.240 -0.010 0.000 0.539 106 L N 7.808 129.026 121.223 -0.008 0.000 2.409 106 L HA 0.522 nan 4.340 nan 0.000 0.272 106 L C -2.368 174.488 176.870 -0.023 0.000 0.980 106 L CA -0.384 54.449 54.840 -0.012 0.000 0.826 106 L CB 3.933 45.989 42.059 -0.003 0.000 1.268 106 L HN 0.482 8.709 8.230 -0.005 0.000 0.407 107 T N 1.499 116.032 114.554 -0.036 0.000 2.890 107 T HA 0.541 nan 4.350 nan 0.000 0.295 107 T C -1.508 173.151 174.700 -0.069 0.000 0.993 107 T CA -1.513 60.557 62.100 -0.049 0.000 0.979 107 T CB 0.843 69.678 68.868 -0.055 0.000 0.967 107 T HN 0.145 8.362 8.240 -0.038 0.000 0.441 108 S N 2.950 118.605 115.700 -0.074 0.000 2.900 108 S HA 0.662 nan 4.470 nan 0.000 0.320 108 S C -1.815 172.733 174.600 -0.086 0.000 1.130 108 S CA -2.192 55.959 58.200 -0.082 0.000 0.863 108 S CB 1.837 65.000 63.200 -0.062 0.000 1.295 108 S HN 0.750 8.910 8.310 -0.069 0.108 0.596 109 T N 2.491 117.002 114.554 -0.072 0.000 2.879 109 T HA 0.554 nan 4.350 nan 0.000 0.290 109 T C -1.046 173.649 174.700 -0.007 0.000 0.993 109 T CA -0.120 61.948 62.100 -0.054 0.000 0.975 109 T CB 1.957 70.760 68.868 -0.108 0.000 0.981 109 T HN -0.052 8.152 8.240 -0.059 0.000 0.439 110 c N 6.009 124.647 118.600 0.063 0.000 2.610 110 c HA 0.390 nan 4.570 nan 0.000 0.382 110 c C 1.547 175.735 174.090 0.163 0.000 1.287 110 c CA -2.276 54.117 56.329 0.107 0.000 1.640 110 c CB -1.519 41.121 42.510 0.217 0.000 2.335 110 c HN 0.976 9.255 8.230 0.083 0.000 0.577 111 E N 6.259 126.518 120.200 0.098 0.000 2.331 111 E HA -0.468 nan 4.350 nan 0.000 0.199 111 E C 0.339 177.160 176.600 0.368 0.000 1.008 111 E CA 2.469 59.032 56.400 0.271 0.000 0.843 111 E CB -0.399 29.395 29.700 0.156 0.000 0.761 111 E HN 0.548 8.805 8.360 0.007 0.107 0.507 112 H N -2.874 116.280 119.070 0.141 0.000 2.529 112 H HA -0.032 nan 4.556 nan 0.000 0.277 112 H C 0.537 175.688 175.328 -0.296 0.000 0.999 112 H CA 1.159 57.156 56.048 -0.084 0.000 1.256 112 H CB 0.610 30.304 29.762 -0.114 0.000 1.402 112 H HN -0.031 8.235 8.280 0.093 0.070 0.566 113 H N -5.100 114.154 119.070 0.307 0.000 3.650 113 H HA 0.022 nan 4.556 nan 0.000 0.260 113 H C -0.709 174.828 175.328 0.348 0.000 1.194 113 H CA -0.443 55.744 56.048 0.232 0.000 1.135 113 H CB 2.076 31.954 29.762 0.194 0.000 1.612 113 H HN -0.587 7.909 8.280 0.414 0.032 0.703 114 F N -2.506 117.562 119.950 0.196 0.000 3.039 114 F HA -0.437 nan 4.527 nan 0.000 0.287 114 F C -1.085 174.816 175.800 0.168 0.000 0.956 114 F CA 1.054 59.157 58.000 0.171 0.000 0.971 114 F CB -2.443 36.652 39.000 0.158 0.000 0.943 114 F HN -0.104 8.609 8.300 0.689 0.000 0.766 115 V N -0.684 119.405 119.914 0.292 0.000 2.815 115 V HA 0.269 nan 4.120 nan 0.000 0.314 115 V C -0.549 175.626 176.094 0.135 0.000 1.064 115 V CA -1.573 60.846 62.300 0.200 0.000 0.952 115 V CB 3.832 35.785 31.823 0.218 0.000 1.020 115 V HN -0.593 7.786 8.190 0.315 0.000 0.439 116 T N 6.371 120.977 114.554 0.086 0.000 2.946 116 T HA 0.001 nan 4.350 nan 0.000 0.312 116 T C -0.673 174.117 174.700 0.149 0.000 1.066 116 T CA 2.052 64.187 62.100 0.057 0.000 1.138 116 T CB -0.143 68.689 68.868 -0.061 0.000 1.014 116 T HN 0.181 8.455 8.240 0.055 0.000 0.544 117 I N 5.863 126.450 120.570 0.027 0.000 2.439 117 I HA 0.395 nan 4.170 nan 0.000 0.285 117 I C -2.503 173.592 176.117 -0.036 0.000 1.021 117 I CA -0.638 60.601 61.300 -0.102 0.000 1.091 117 I CB 2.822 40.671 38.000 -0.252 0.000 1.242 117 I HN 0.467 8.668 8.210 -0.015 0.000 0.439 118 D N 7.993 128.409 120.400 0.025 0.000 2.492 118 D HA 0.736 nan 4.640 nan 0.000 0.248 118 D C -1.620 174.684 176.300 0.008 0.000 1.101 118 D CA -1.534 52.494 54.000 0.046 0.000 0.840 118 D CB 3.073 43.964 40.800 0.153 0.000 1.209 118 D HN 0.379 8.762 8.370 0.022 0.000 0.524 119 G N 3.743 112.539 108.800 -0.006 0.000 2.706 119 G HA2 0.686 nan 3.960 nan 0.000 0.307 119 G HA3 0.686 nan 3.960 nan 0.000 0.307 119 G C -2.936 171.966 174.900 0.003 0.000 1.307 119 G CA 0.163 45.262 45.100 -0.002 0.000 0.790 119 G HN 0.726 9.010 8.290 -0.010 0.000 0.503 120 K N -1.862 118.543 120.400 0.008 0.000 2.464 120 K HA 0.798 nan 4.320 nan 0.000 0.253 120 K C -2.220 174.388 176.600 0.013 0.000 0.933 120 K CA -1.428 54.864 56.287 0.007 0.000 0.801 120 K CB 4.871 37.374 32.500 0.005 0.000 1.271 120 K HN 0.705 8.962 8.250 0.012 0.000 0.430 121 A N 2.352 125.180 122.820 0.014 0.000 2.340 121 A HA 0.876 nan 4.320 nan 0.000 0.331 121 A C -1.771 175.831 177.584 0.031 0.000 1.140 121 A CA -1.958 50.096 52.037 0.028 0.000 0.801 121 A CB 2.836 21.855 19.000 0.032 0.000 1.234 121 A HN 0.710 8.758 8.150 0.008 0.107 0.469 122 T N 4.079 118.670 114.554 0.062 0.000 2.847 122 T HA 0.605 nan 4.350 nan 0.000 0.291 122 T C -1.711 173.095 174.700 0.176 0.000 0.998 122 T CA -0.140 62.012 62.100 0.087 0.000 0.967 122 T CB 1.125 70.020 68.868 0.045 0.000 0.954 122 T HN 0.547 8.835 8.240 0.079 0.000 0.441 123 V N 6.833 126.829 119.914 0.136 0.000 2.555 123 V HA 0.975 nan 4.120 nan 0.000 0.302 123 V C -2.298 173.868 176.094 0.119 0.000 1.038 123 V CA -1.838 60.515 62.300 0.089 0.000 0.887 123 V CB 3.064 34.913 31.823 0.044 0.000 0.991 123 V HN 0.802 9.056 8.190 0.106 0.000 0.434 124 A N 5.062 127.865 122.820 -0.027 0.000 2.539 124 A HA 1.120 nan 4.320 nan 0.000 0.296 124 A C -2.996 174.563 177.584 -0.041 0.000 1.073 124 A CA -1.270 50.773 52.037 0.010 0.000 0.700 124 A CB 3.640 22.666 19.000 0.044 0.000 1.296 124 A HN 0.550 8.560 8.150 -0.233 0.000 0.405 125 Y N -3.567 116.743 120.300 0.017 0.000 2.624 125 Y HA 0.774 nan 4.550 nan 0.000 0.334 125 Y C -3.080 172.950 175.900 0.217 0.000 1.155 125 Y CA -1.821 56.353 58.100 0.124 0.000 1.046 125 Y CB 2.673 41.155 38.460 0.037 0.000 1.316 125 Y HN 0.408 8.747 8.280 0.098 0.000 0.457 126 I N 1.328 122.018 120.570 0.200 0.000 2.328 126 I HA 0.367 nan 4.170 nan 0.000 0.287 126 I C -2.024 174.129 176.117 0.061 0.000 1.012 126 I CA -3.333 57.965 61.300 -0.004 0.000 1.195 126 I CB 0.711 38.714 38.000 0.004 0.000 1.350 126 I HN -0.065 8.395 8.210 0.418 0.000 0.464 127 P HA -0.114 nan 4.420 nan 0.000 0.264 127 P C -1.954 175.408 177.300 0.104 0.000 1.193 127 P CA 0.275 63.453 63.100 0.130 0.000 0.763 127 P CB 0.392 32.109 31.700 0.027 0.000 0.810 128 K N 3.796 124.275 120.400 0.131 0.000 3.216 128 K HA 0.079 nan 4.320 nan 0.000 0.207 128 K C -0.013 176.625 176.600 0.063 0.000 1.115 128 K CA 0.231 56.565 56.287 0.078 0.000 1.370 128 K CB 1.123 33.667 32.500 0.073 0.000 1.892 128 K HN 0.326 8.686 8.250 0.183 0.000 0.473 129 D N -3.072 117.363 120.400 0.059 0.000 2.271 129 D HA 0.199 nan 4.640 nan 0.000 0.206 129 D C -0.397 175.936 176.300 0.054 0.000 0.967 129 D CA 1.851 55.879 54.000 0.046 0.000 0.867 129 D CB 1.655 42.476 40.800 0.034 0.000 0.960 129 D HN 0.164 8.570 8.370 0.061 0.000 0.509 130 S N -3.515 112.229 115.700 0.074 0.000 2.595 130 S HA 0.617 nan 4.470 nan 0.000 0.281 130 S C -1.564 173.115 174.600 0.132 0.000 1.117 130 S CA -1.115 57.132 58.200 0.078 0.000 0.873 130 S CB 3.158 66.389 63.200 0.052 0.000 1.108 130 S HN -0.495 7.867 8.310 0.086 0.000 0.477 131 V N 0.381 120.371 119.914 0.126 0.000 2.513 131 V HA 0.546 nan 4.120 nan 0.000 0.299 131 V C -1.402 174.768 176.094 0.127 0.000 1.035 131 V CA -1.141 61.275 62.300 0.193 0.000 0.889 131 V CB 1.848 33.756 31.823 0.141 0.000 0.988 131 V HN 0.652 8.896 8.190 0.089 0.000 0.440 132 I N 5.801 126.447 120.570 0.126 0.000 2.566 132 I HA 0.492 nan 4.170 nan 0.000 0.303 132 I C -0.400 175.749 176.117 0.053 0.000 0.983 132 I CA -1.950 59.364 61.300 0.023 0.000 1.235 132 I CB 3.268 41.200 38.000 -0.114 0.000 1.386 132 I HN -0.042 8.327 8.210 0.265 0.000 0.494 133 G N 5.145 113.959 108.800 0.023 0.000 2.343 133 G HA2 0.003 nan 3.960 nan 0.000 0.254 133 G HA3 0.003 nan 3.960 nan 0.000 0.254 133 G C 0.393 175.308 174.900 0.024 0.000 1.277 133 G CA -0.360 44.755 45.100 0.025 0.000 0.909 133 G HN -0.221 8.073 8.290 0.007 0.000 0.502 134 L N 3.584 124.833 121.223 0.043 0.000 2.021 134 L HA -0.598 nan 4.340 nan 0.000 0.215 134 L C 1.804 178.684 176.870 0.016 0.000 1.074 134 L CA 3.291 58.158 54.840 0.044 0.000 0.760 134 L CB -0.301 41.785 42.059 0.045 0.000 0.889 134 L HN 0.327 8.586 8.230 0.048 0.000 0.433 135 S N -2.561 113.141 115.700 0.003 0.000 2.370 135 S HA -0.360 nan 4.470 nan 0.000 0.226 135 S C 1.990 176.572 174.600 -0.029 0.000 1.033 135 S CA 2.679 60.872 58.200 -0.012 0.000 1.011 135 S CB -0.690 62.500 63.200 -0.016 0.000 0.852 135 S HN 0.013 8.327 8.310 0.006 0.000 0.457 136 K N 1.195 121.573 120.400 -0.036 0.000 2.113 136 K HA -0.274 nan 4.320 nan 0.000 0.208 136 K C 2.161 178.721 176.600 -0.066 0.000 1.047 136 K CA 2.170 58.419 56.287 -0.065 0.000 0.928 136 K CB -0.894 31.569 32.500 -0.061 0.000 0.716 136 K HN -0.472 7.666 8.250 -0.024 0.097 0.446 137 I N -0.167 120.380 120.570 -0.039 0.000 2.163 137 I HA -0.565 nan 4.170 nan 0.000 0.243 137 I C 1.547 177.657 176.117 -0.012 0.000 1.085 137 I CA 3.740 65.024 61.300 -0.026 0.000 1.347 137 I CB -0.571 37.427 38.000 -0.003 0.000 1.044 137 I HN -0.558 7.623 8.210 -0.026 0.013 0.408 138 N N -0.621 118.073 118.700 -0.011 0.000 2.104 138 N HA -0.375 nan 4.740 nan 0.000 0.190 138 N C 2.462 177.960 175.510 -0.020 0.000 1.024 138 N CA 3.704 56.749 53.050 -0.008 0.000 0.853 138 N CB -0.245 38.235 38.487 -0.012 0.000 1.008 138 N HN -0.714 7.659 8.380 -0.010 0.000 0.424 139 R N -0.216 120.254 120.500 -0.050 0.000 2.073 139 R HA -0.282 nan 4.340 nan 0.000 0.234 139 R C 2.385 178.628 176.300 -0.095 0.000 1.134 139 R CA 3.428 59.477 56.100 -0.084 0.000 0.952 139 R CB -0.170 30.052 30.300 -0.132 0.000 0.850 139 R HN -0.104 8.055 8.270 -0.052 0.080 0.433 140 I N -0.078 120.432 120.570 -0.099 0.000 2.226 140 I HA -0.477 nan 4.170 nan 0.000 0.245 140 I C 1.851 178.080 176.117 0.186 0.000 1.100 140 I CA 4.324 65.606 61.300 -0.030 0.000 1.374 140 I CB -0.315 37.705 38.000 0.033 0.000 1.057 140 I HN 0.151 8.302 8.210 -0.098 0.000 0.413 141 V N -0.194 119.795 119.914 0.124 0.000 2.287 141 V HA -0.573 nan 4.120 nan 0.000 0.248 141 V C 1.996 178.159 176.094 0.114 0.000 1.053 141 V CA 4.538 66.920 62.300 0.138 0.000 1.027 141 V CB -1.010 30.853 31.823 0.066 0.000 0.646 141 V HN -0.071 8.156 8.190 0.062 0.000 0.447 142 Q N -0.112 119.718 119.800 0.049 0.000 2.050 142 Q HA -0.391 nan 4.340 nan 0.000 0.202 142 Q C 1.945 177.939 176.000 -0.011 0.000 0.980 142 Q CA 3.245 59.052 55.803 0.007 0.000 0.840 142 Q CB 0.006 28.734 28.738 -0.018 0.000 0.898 142 Q HN -0.273 8.016 8.270 0.030 0.000 0.424 143 F N 1.384 121.222 119.950 -0.188 0.000 2.043 143 F HA -0.455 nan 4.527 nan 0.000 0.297 143 F C 1.754 177.352 175.800 -0.335 0.000 1.121 143 F CA 3.606 61.399 58.000 -0.344 0.000 1.199 143 F CB 0.009 38.651 39.000 -0.596 0.000 0.968 143 F HN -0.007 8.340 8.300 0.079 0.000 0.478 144 F N -4.351 115.556 119.950 -0.072 0.000 2.293 144 F HA -0.321 nan 4.527 nan 0.000 0.300 144 F C 0.844 176.552 175.800 -0.153 0.000 1.086 144 F CA 2.441 60.348 58.000 -0.155 0.000 1.375 144 F CB -0.368 38.659 39.000 0.045 0.000 1.045 144 F HN -0.585 7.808 8.300 0.155 0.000 0.516 145 A N -2.947 119.895 122.820 0.037 0.000 1.969 145 A HA -0.158 nan 4.320 nan 0.000 0.218 145 A C 1.531 179.065 177.584 -0.083 0.000 1.169 145 A CA 1.704 53.734 52.037 -0.011 0.000 0.635 145 A CB 0.002 18.995 19.000 -0.011 0.000 0.810 145 A HN -0.438 7.639 8.150 0.063 0.111 0.445 146 Q N -1.833 117.872 119.800 -0.159 0.000 3.141 146 Q HA -0.086 nan 4.340 nan 0.000 0.304 146 Q C -1.304 174.607 176.000 -0.148 0.000 1.305 146 Q CA -0.585 55.107 55.803 -0.184 0.000 0.929 146 Q CB -2.201 26.405 28.738 -0.220 0.000 1.701 146 Q HN -0.260 7.795 8.270 -0.185 0.103 0.483 147 R N -1.165 119.305 120.500 -0.050 0.000 2.716 147 R HA 0.307 nan 4.340 nan 0.000 0.271 147 R C -3.170 173.148 176.300 0.029 0.000 1.028 147 R CA -2.746 53.362 56.100 0.013 0.000 0.883 147 R CB 2.242 32.487 30.300 -0.092 0.000 1.250 147 R HN -0.174 7.995 8.270 -0.052 0.069 0.465 148 P HA -0.075 nan 4.420 nan 0.000 0.276 148 P C -1.618 175.646 177.300 -0.059 0.000 1.264 148 P CA 0.126 63.122 63.100 -0.174 0.000 0.769 148 P CB 0.298 31.794 31.700 -0.339 0.000 0.840 149 Q N 4.132 123.914 119.800 -0.030 0.000 2.572 149 Q HA 0.437 nan 4.340 nan 0.000 0.284 149 Q C -1.639 174.347 176.000 -0.024 0.000 1.091 149 Q CA -2.075 53.720 55.803 -0.012 0.000 0.840 149 Q CB 4.832 33.569 28.738 -0.002 0.000 1.433 149 Q HN 0.850 9.102 8.270 -0.031 0.000 0.471 150 V N 0.866 120.772 119.914 -0.013 0.000 2.567 150 V HA 0.208 nan 4.120 nan 0.000 0.298 150 V C 0.135 176.248 176.094 0.031 0.000 1.047 150 V CA -0.820 61.466 62.300 -0.024 0.000 0.880 150 V CB 2.605 34.404 31.823 -0.040 0.000 1.009 150 V HN 0.224 8.416 8.190 0.004 0.000 0.429 151 Q N 7.532 127.386 119.800 0.089 0.000 2.173 151 Q HA -0.409 nan 4.340 nan 0.000 0.208 151 Q C 1.334 177.366 176.000 0.052 0.000 0.989 151 Q CA 3.685 59.542 55.803 0.090 0.000 0.872 151 Q CB 0.170 29.015 28.738 0.179 0.000 0.909 151 Q HN 0.672 9.036 8.270 0.156 0.000 0.420 152 E N -2.256 117.968 120.200 0.041 0.000 2.110 152 E HA -0.294 nan 4.350 nan 0.000 0.193 152 E C 2.431 179.040 176.600 0.015 0.000 0.988 152 E CA 3.345 59.761 56.400 0.027 0.000 0.804 152 E CB -0.822 28.892 29.700 0.024 0.000 0.745 152 E HN 0.482 8.845 8.360 0.043 0.023 0.458 153 R N -0.560 119.948 120.500 0.014 0.000 2.062 153 R HA -0.185 nan 4.340 nan 0.000 0.226 153 R C 2.070 178.364 176.300 -0.010 0.000 1.125 153 R CA 2.726 58.829 56.100 0.005 0.000 0.966 153 R CB 0.044 30.354 30.300 0.017 0.000 0.861 153 R HN -0.447 7.720 8.270 0.019 0.114 0.433 154 L N -1.156 120.069 121.223 0.004 0.000 1.997 154 L HA -0.449 nan 4.340 nan 0.000 0.216 154 L C 1.696 178.549 176.870 -0.029 0.000 1.074 154 L CA 3.629 58.470 54.840 0.002 0.000 0.763 154 L CB -0.508 41.565 42.059 0.024 0.000 0.890 154 L HN 0.005 8.245 8.230 0.016 0.000 0.434 155 T N 1.015 115.561 114.554 -0.013 0.000 2.684 155 T HA -0.358 nan 4.350 nan 0.000 0.267 155 T C 2.233 176.899 174.700 -0.057 0.000 1.036 155 T CA 5.073 67.161 62.100 -0.020 0.000 1.148 155 T CB -0.775 68.096 68.868 0.006 0.000 0.863 155 T HN -0.182 8.061 8.240 0.005 0.000 0.436 156 Q N 0.951 120.718 119.800 -0.056 0.000 2.061 156 Q HA -0.321 nan 4.340 nan 0.000 0.204 156 Q C 2.427 178.347 176.000 -0.133 0.000 0.984 156 Q CA 3.435 59.195 55.803 -0.072 0.000 0.846 156 Q CB -1.135 27.576 28.738 -0.046 0.000 0.902 156 Q HN -0.403 7.777 8.270 -0.035 0.069 0.421 157 Q N -0.382 119.303 119.800 -0.191 0.000 2.061 157 Q HA -0.329 nan 4.340 nan 0.000 0.204 157 Q C 2.693 178.341 176.000 -0.586 0.000 0.984 157 Q CA 3.251 58.812 55.803 -0.403 0.000 0.846 157 Q CB -0.060 28.386 28.738 -0.487 0.000 0.902 157 Q HN 0.054 8.242 8.270 -0.137 0.000 0.421 158 I N -0.558 119.759 120.570 -0.422 0.000 2.226 158 I HA -0.504 nan 4.170 nan 0.000 0.245 158 I C 1.855 177.879 176.117 -0.154 0.000 1.100 158 I CA 3.643 64.792 61.300 -0.252 0.000 1.374 158 I CB -0.337 37.622 38.000 -0.069 0.000 1.057 158 I HN -0.317 7.716 8.210 -0.295 0.000 0.413 159 L N 0.130 121.271 121.223 -0.137 0.000 1.970 159 L HA -0.405 nan 4.340 nan 0.000 0.212 159 L C 1.654 178.471 176.870 -0.089 0.000 1.071 159 L CA 3.816 58.592 54.840 -0.107 0.000 0.751 159 L CB -0.260 41.742 42.059 -0.096 0.000 0.889 159 L HN -0.396 7.752 8.230 -0.137 0.000 0.432 160 I N -1.940 118.571 120.570 -0.098 0.000 2.163 160 I HA -0.673 nan 4.170 nan 0.000 0.243 160 I C 1.606 177.704 176.117 -0.031 0.000 1.085 160 I CA 4.279 65.541 61.300 -0.063 0.000 1.347 160 I CB -0.665 37.296 38.000 -0.065 0.000 1.044 160 I HN -0.182 7.954 8.210 -0.123 0.000 0.408 161 A N 0.026 122.819 122.820 -0.044 0.000 1.892 161 A HA -0.359 nan 4.320 nan 0.000 0.218 161 A C 2.039 179.682 177.584 0.099 0.000 1.188 161 A CA 3.403 55.506 52.037 0.109 0.000 0.631 161 A CB -0.944 18.195 19.000 0.232 0.000 0.822 161 A HN -0.001 8.055 8.150 -0.156 0.000 0.447 162 L N -2.665 118.574 121.223 0.027 0.000 2.056 162 L HA -0.501 nan 4.340 nan 0.000 0.207 162 L C 2.461 179.307 176.870 -0.040 0.000 1.078 162 L CA 3.056 57.881 54.840 -0.025 0.000 0.749 162 L CB -0.373 41.639 42.059 -0.079 0.000 0.901 162 L HN -0.087 8.139 8.230 -0.007 0.000 0.433 163 Q N -1.261 118.523 119.800 -0.027 0.000 2.061 163 Q HA -0.433 nan 4.340 nan 0.000 0.204 163 Q C 2.814 178.813 176.000 -0.001 0.000 0.984 163 Q CA 3.712 59.508 55.803 -0.012 0.000 0.846 163 Q CB -0.178 28.555 28.738 -0.008 0.000 0.902 163 Q HN 0.132 8.383 8.270 -0.032 0.000 0.421 164 T N 2.237 116.796 114.554 0.007 0.000 2.652 164 T HA -0.225 nan 4.350 nan 0.000 0.267 164 T C 2.100 176.810 174.700 0.016 0.000 1.039 164 T CA 4.253 66.361 62.100 0.013 0.000 1.153 164 T CB -0.476 68.405 68.868 0.022 0.000 0.863 164 T HN -0.003 8.243 8.240 0.009 0.000 0.428 165 L N -1.216 120.025 121.223 0.031 0.000 2.046 165 L HA -0.265 nan 4.340 nan 0.000 0.208 165 L C 1.925 178.791 176.870 -0.006 0.000 1.077 165 L CA 2.715 57.572 54.840 0.028 0.000 0.747 165 L CB 0.047 42.142 42.059 0.061 0.000 0.896 165 L HN -0.282 7.977 8.230 0.048 0.000 0.432 166 L N -5.836 115.365 121.223 -0.037 0.000 2.418 166 L HA -0.008 nan 4.340 nan 0.000 0.218 166 L C 0.917 177.792 176.870 0.008 0.000 1.125 166 L CA 0.209 55.022 54.840 -0.045 0.000 0.835 166 L CB 0.267 42.251 42.059 -0.126 0.000 0.953 166 L HN 0.029 8.232 8.230 -0.044 0.000 0.454 167 G N -0.867 107.940 108.800 0.011 0.000 2.246 167 G HA2 -0.448 nan 3.960 nan 0.000 0.273 167 G HA3 -0.448 nan 3.960 nan 0.000 0.273 167 G C -1.360 173.561 174.900 0.034 0.000 1.055 167 G CA 0.816 45.928 45.100 0.020 0.000 0.851 167 G HN -0.229 8.029 8.290 0.003 0.034 0.500 168 T N -1.561 113.018 114.554 0.041 0.000 2.982 168 T HA 0.201 nan 4.350 nan 0.000 0.321 168 T C -2.214 172.522 174.700 0.059 0.000 1.229 168 T CA -1.005 61.133 62.100 0.063 0.000 1.044 168 T CB 2.969 71.905 68.868 0.113 0.000 1.184 168 T HN -0.727 7.530 8.240 0.029 0.000 0.477 169 N N -0.164 118.571 118.700 0.058 0.000 2.373 169 N HA -0.040 nan 4.740 nan 0.000 0.181 169 N C -0.241 175.331 175.510 0.103 0.000 1.082 169 N CA 0.414 53.497 53.050 0.055 0.000 0.885 169 N CB 0.400 38.910 38.487 0.038 0.000 0.977 169 N HN 0.340 8.751 8.380 0.053 0.000 0.462 170 N N 0.784 119.573 118.700 0.148 0.000 2.971 170 N HA -0.022 nan 4.740 nan 0.000 0.294 170 N C -2.181 173.574 175.510 0.407 0.000 1.210 170 N CA 0.319 53.542 53.050 0.288 0.000 1.157 170 N CB -1.171 37.425 38.487 0.181 0.000 1.450 170 N HN -0.104 8.293 8.380 0.121 0.055 0.527 171 V N 0.326 120.355 119.914 0.192 0.000 2.925 171 V HA 0.772 nan 4.120 nan 0.000 0.311 171 V C -2.447 173.344 176.094 -0.505 0.000 1.104 171 V CA -1.292 60.937 62.300 -0.120 0.000 0.954 171 V CB 4.329 36.110 31.823 -0.070 0.000 1.022 171 V HN -0.027 8.223 8.190 0.166 0.040 0.427 172 A N 4.521 126.786 122.820 -0.926 0.000 2.422 172 A HA 0.945 nan 4.320 nan 0.000 0.302 172 A C -2.661 174.525 177.584 -0.664 0.000 1.041 172 A CA -1.275 50.106 52.037 -1.094 0.000 0.708 172 A CB 3.301 20.893 19.000 -2.347 0.000 1.257 172 A HN 0.694 8.347 8.150 -0.830 0.000 0.414 173 V N 2.189 121.916 119.914 -0.312 0.000 2.577 173 V HA 0.687 nan 4.120 nan 0.000 0.303 173 V C -2.111 174.040 176.094 0.094 0.000 1.042 173 V CA -0.851 61.413 62.300 -0.059 0.000 0.872 173 V CB 3.069 34.856 31.823 -0.059 0.000 0.998 173 V HN 0.774 8.795 8.190 -0.281 0.000 0.423 174 S N 4.770 120.594 115.700 0.205 0.000 2.532 174 S HA 0.967 nan 4.470 nan 0.000 0.299 174 S C -1.887 172.771 174.600 0.096 0.000 1.105 174 S CA -2.157 56.148 58.200 0.175 0.000 1.018 174 S CB 1.881 65.202 63.200 0.202 0.000 1.021 174 S HN 0.570 9.016 8.310 0.226 0.000 0.483 175 I N 6.066 126.678 120.570 0.069 0.000 2.466 175 I HA 0.556 nan 4.170 nan 0.000 0.289 175 I C -2.666 173.480 176.117 0.048 0.000 1.026 175 I CA -0.743 60.586 61.300 0.049 0.000 1.078 175 I CB 3.665 41.690 38.000 0.042 0.000 1.249 175 I HN 0.973 9.226 8.210 0.072 0.000 0.429 176 D N 6.969 127.392 120.400 0.038 0.000 2.408 176 D HA 0.722 nan 4.640 nan 0.000 0.243 176 D C -2.574 173.746 176.300 0.033 0.000 1.075 176 D CA -1.488 52.536 54.000 0.041 0.000 0.832 176 D CB 3.476 44.296 40.800 0.034 0.000 1.162 176 D HN 0.407 8.795 8.370 0.031 0.000 0.515 177 A N 3.761 126.608 122.820 0.045 0.000 2.587 177 A HA 0.849 nan 4.320 nan 0.000 0.293 177 A C -2.709 174.896 177.584 0.035 0.000 1.087 177 A CA -0.970 51.071 52.037 0.007 0.000 0.692 177 A CB 4.281 23.239 19.000 -0.070 0.000 1.291 177 A HN 0.828 9.023 8.150 0.074 0.000 0.407 178 V N 0.265 120.159 119.914 -0.034 0.000 2.435 178 V HA 0.356 nan 4.120 nan 0.000 0.290 178 V C -1.134 174.877 176.094 -0.137 0.000 1.030 178 V CA -0.982 61.279 62.300 -0.064 0.000 0.881 178 V CB 1.702 33.428 31.823 -0.162 0.000 0.983 178 V HN 0.403 8.455 8.190 -0.050 0.107 0.445 179 H N 6.421 125.399 119.070 -0.154 0.000 2.541 179 H HA 0.414 nan 4.556 nan 0.000 0.316 179 H C 0.701 175.930 175.328 -0.166 0.000 1.043 179 H CA -0.952 55.049 56.048 -0.078 0.000 1.232 179 H CB 1.144 30.894 29.762 -0.020 0.000 1.406 179 H HN 0.413 8.778 8.280 0.142 0.000 0.469 180 Y N 4.167 124.518 120.300 0.085 0.000 2.571 180 Y HA -0.227 nan 4.550 nan 0.000 0.294 180 Y C 1.712 177.643 175.900 0.052 0.000 1.141 180 Y CA 3.792 61.925 58.100 0.055 0.000 1.308 180 Y CB -0.497 37.980 38.460 0.029 0.000 1.002 180 Y HN 0.590 9.048 8.280 0.296 0.000 0.551 181 c N -0.089 118.620 118.600 0.181 0.000 2.422 181 c HA -0.345 nan 4.570 nan 0.000 0.279 181 c C 1.332 175.429 174.090 0.013 0.000 1.305 181 c CA 4.769 61.158 56.329 0.099 0.000 1.757 181 c CB -1.801 40.844 42.510 0.226 0.000 1.962 181 c HN 0.432 8.748 8.230 0.232 0.053 0.499 182 V N -0.944 118.991 119.914 0.035 0.000 2.575 182 V HA -0.195 nan 4.120 nan 0.000 0.242 182 V C 1.595 177.672 176.094 -0.029 0.000 1.045 182 V CA 3.777 66.071 62.300 -0.009 0.000 1.065 182 V CB -0.162 31.649 31.823 -0.021 0.000 0.717 182 V HN -0.204 7.886 8.190 0.075 0.145 0.467 183 K N -0.040 120.322 120.400 -0.063 0.000 2.021 183 K HA -0.195 nan 4.320 nan 0.000 0.205 183 K C 1.450 178.062 176.600 0.021 0.000 1.047 183 K CA 3.051 59.294 56.287 -0.073 0.000 0.943 183 K CB 0.215 32.568 32.500 -0.245 0.000 0.725 183 K HN -0.076 8.122 8.250 -0.088 0.000 0.439 184 A N -2.586 120.302 122.820 0.113 0.000 2.121 184 A HA -0.100 nan 4.320 nan 0.000 0.218 184 A C -0.530 177.095 177.584 0.068 0.000 1.154 184 A CA 1.563 53.691 52.037 0.152 0.000 0.679 184 A CB 0.488 19.638 19.000 0.250 0.000 0.795 184 A HN -0.237 7.882 8.150 0.135 0.112 0.458 185 R N -5.578 114.938 120.500 0.027 0.000 2.829 185 R HA 0.100 nan 4.340 nan 0.000 0.267 185 R C -0.695 175.585 176.300 -0.033 0.000 1.051 185 R CA -0.615 55.480 56.100 -0.009 0.000 0.927 185 R CB 1.969 32.253 30.300 -0.027 0.000 1.292 185 R HN -0.863 7.380 8.270 0.022 0.040 0.445 186 G N 1.298 110.074 108.800 -0.040 0.000 2.565 186 G HA2 -0.361 nan 3.960 nan 0.000 0.295 186 G HA3 -0.361 nan 3.960 nan 0.000 0.295 186 G C 0.471 175.364 174.900 -0.012 0.000 1.165 186 G CA 1.093 46.174 45.100 -0.032 0.000 0.977 186 G HN 0.231 8.501 8.290 -0.034 0.000 0.546 187 I N 4.013 124.577 120.570 -0.010 0.000 2.830 187 I HA -0.202 nan 4.170 nan 0.000 0.263 187 I C -0.508 175.605 176.117 -0.006 0.000 1.230 187 I CA -0.007 61.290 61.300 -0.005 0.000 1.480 187 I CB 0.016 38.013 38.000 -0.005 0.000 1.095 187 I HN 0.052 8.254 8.210 -0.013 0.000 0.455 188 R N -1.852 118.643 120.500 -0.009 0.000 3.264 188 R HA -0.333 nan 4.340 nan 0.000 0.251 188 R C -1.281 175.013 176.300 -0.011 0.000 0.971 188 R CA 0.522 56.619 56.100 -0.005 0.000 0.658 188 R CB -2.618 27.685 30.300 0.004 0.000 1.095 188 R HN -0.489 7.738 8.270 -0.012 0.036 0.443 189 D N -0.154 120.234 120.400 -0.021 0.000 2.352 189 D HA 0.035 nan 4.640 nan 0.000 0.245 189 D C -0.455 175.823 176.300 -0.036 0.000 1.224 189 D CA -0.108 53.877 54.000 -0.024 0.000 0.879 189 D CB 0.545 41.330 40.800 -0.025 0.000 1.057 189 D HN -0.632 7.724 8.370 -0.024 0.000 0.491 190 A N 4.384 127.189 122.820 -0.026 0.000 2.209 190 A HA 0.033 nan 4.320 nan 0.000 0.212 190 A C 0.674 178.237 177.584 -0.036 0.000 1.158 190 A CA 1.601 53.621 52.037 -0.030 0.000 0.742 190 A CB 0.616 19.611 19.000 -0.009 0.000 0.790 190 A HN 0.299 8.439 8.150 -0.017 0.000 0.472 191 T N -7.331 107.204 114.554 -0.032 0.000 2.955 191 T HA 0.202 nan 4.350 nan 0.000 0.251 191 T C 0.583 175.266 174.700 -0.027 0.000 1.002 191 T CA -0.431 61.653 62.100 -0.027 0.000 0.970 191 T CB 0.835 69.692 68.868 -0.018 0.000 1.091 191 T HN -0.408 8.052 8.240 -0.029 -0.237 0.495 192 S N 4.293 119.975 115.700 -0.030 0.000 2.572 192 S HA -0.054 nan 4.470 nan 0.000 0.279 192 S C -0.677 173.913 174.600 -0.018 0.000 1.341 192 S CA 0.412 58.599 58.200 -0.022 0.000 1.043 192 S CB 0.826 64.011 63.200 -0.024 0.000 0.887 192 S HN -0.507 8.043 8.310 -0.033 -0.260 0.516 193 A N 1.771 124.592 122.820 0.002 0.000 2.515 193 A HA 0.455 nan 4.320 nan 0.000 0.298 193 A C -1.238 176.369 177.584 0.039 0.000 1.059 193 A CA -0.306 51.748 52.037 0.028 0.000 0.698 193 A CB 2.504 21.518 19.000 0.024 0.000 1.289 193 A HN 0.067 8.217 8.150 0.001 0.000 0.404 194 T N 3.954 118.557 114.554 0.080 0.000 2.824 194 T HA 0.325 nan 4.350 nan 0.000 0.280 194 T C -0.961 173.785 174.700 0.076 0.000 0.995 194 T CA -0.428 61.711 62.100 0.064 0.000 1.009 194 T CB 1.705 70.605 68.868 0.054 0.000 0.955 194 T HN 0.475 8.796 8.240 0.136 0.000 0.452 195 T N 6.247 120.832 114.554 0.053 0.000 2.824 195 T HA 0.678 nan 4.350 nan 0.000 0.282 195 T C -1.102 173.630 174.700 0.053 0.000 0.993 195 T CA -0.520 61.611 62.100 0.052 0.000 0.967 195 T CB 1.580 70.472 68.868 0.040 0.000 0.960 195 T HN 0.287 8.551 8.240 0.040 0.000 0.441 196 T N 1.675 116.265 114.554 0.060 0.000 2.916 196 T HA 0.547 nan 4.350 nan 0.000 0.298 196 T C -1.987 172.754 174.700 0.067 0.000 1.031 196 T CA -1.278 60.856 62.100 0.057 0.000 0.993 196 T CB 2.168 71.069 68.868 0.054 0.000 1.045 196 T HN 0.607 8.884 8.240 0.062 0.000 0.454 197 T N -2.187 112.410 114.554 0.072 0.000 2.906 197 T HA 0.816 nan 4.350 nan 0.000 0.295 197 T C -1.501 173.234 174.700 0.058 0.000 1.061 197 T CA -2.499 59.657 62.100 0.095 0.000 1.000 197 T CB 2.239 71.200 68.868 0.154 0.000 1.103 197 T HN -0.053 8.225 8.240 0.064 0.000 0.486 198 S N 1.365 117.082 115.700 0.028 0.000 2.672 198 S HA 0.351 nan 4.470 nan 0.000 0.291 198 S C -1.894 172.672 174.600 -0.058 0.000 1.145 198 S CA -0.841 57.353 58.200 -0.010 0.000 1.013 198 S CB 1.868 65.051 63.200 -0.029 0.000 1.017 198 S HN 0.997 9.324 8.310 0.028 0.000 0.487 199 L N 3.376 124.580 121.223 -0.033 0.000 2.346 199 L HA 0.805 nan 4.340 nan 0.000 0.276 199 L C -1.041 175.827 176.870 -0.004 0.000 1.006 199 L CA -1.042 53.768 54.840 -0.050 0.000 0.817 199 L CB 2.221 44.305 42.059 0.041 0.000 1.272 199 L HN 0.403 8.633 8.230 -0.001 0.000 0.421 200 G N -0.934 107.875 108.800 0.015 0.000 2.537 200 G HA2 0.496 nan 3.960 nan 0.000 0.308 200 G HA3 0.496 nan 3.960 nan 0.000 0.308 200 G C -1.271 173.715 174.900 0.143 0.000 1.237 200 G CA -1.707 43.426 45.100 0.055 0.000 0.968 200 G HN 0.335 8.608 8.290 -0.028 0.000 0.481 201 G N 1.143 109.995 108.800 0.087 0.000 2.627 201 G HA2 -0.500 nan 3.960 nan 0.000 0.312 201 G HA3 -0.500 nan 3.960 nan 0.000 0.312 201 G C 1.203 176.121 174.900 0.030 0.000 1.299 201 G CA 1.046 46.184 45.100 0.064 0.000 0.989 201 G HN 0.133 8.457 8.290 0.055 0.000 0.547 202 L N 2.196 123.388 121.223 -0.051 0.000 2.189 202 L HA -0.434 nan 4.340 nan 0.000 0.214 202 L C 2.593 179.352 176.870 -0.185 0.000 1.097 202 L CA 2.728 57.470 54.840 -0.162 0.000 0.764 202 L CB -0.168 41.719 42.059 -0.288 0.000 0.900 202 L HN 0.130 8.730 8.230 -0.045 -0.397 0.436 203 F N -2.913 117.003 119.950 -0.057 0.000 2.408 203 F HA -0.384 nan 4.527 nan 0.000 0.300 203 F C 1.527 177.299 175.800 -0.047 0.000 1.090 203 F CA 3.514 61.472 58.000 -0.069 0.000 1.427 203 F CB -0.674 38.227 39.000 -0.165 0.000 1.070 203 F HN -0.460 7.846 8.300 0.063 0.032 0.549 204 K N -1.529 118.935 120.400 0.107 0.000 2.306 204 K HA -0.020 nan 4.320 nan 0.000 0.200 204 K C 1.816 178.420 176.600 0.008 0.000 1.083 204 K CA 1.761 58.082 56.287 0.056 0.000 0.959 204 K CB 0.693 33.223 32.500 0.050 0.000 0.994 204 K HN -0.213 7.925 8.250 0.090 0.166 0.492 205 S N 0.276 115.971 115.700 -0.009 0.000 2.329 205 S HA -0.146 nan 4.470 nan 0.000 0.215 205 S C 0.289 174.858 174.600 -0.052 0.000 1.031 205 S CA 2.810 60.993 58.200 -0.028 0.000 0.985 205 S CB 0.401 63.583 63.200 -0.030 0.000 0.917 205 S HN -0.223 8.087 8.310 -0.000 0.000 0.441 206 S N 2.788 118.443 115.700 -0.075 0.000 2.429 206 S HA -0.052 nan 4.470 nan 0.000 0.292 206 S C 0.457 174.991 174.600 -0.110 0.000 1.183 206 S CA -0.398 57.747 58.200 -0.091 0.000 1.088 206 S CB 0.088 63.218 63.200 -0.117 0.000 1.018 206 S HN -0.441 7.715 8.310 -0.085 0.103 0.511 207 Q N 9.309 129.037 119.800 -0.121 0.000 2.135 207 Q HA -0.397 nan 4.340 nan 0.000 0.204 207 Q C 1.407 177.283 176.000 -0.206 0.000 0.981 207 Q CA 3.554 59.222 55.803 -0.225 0.000 0.856 207 Q CB -0.188 28.446 28.738 -0.174 0.000 0.902 207 Q HN 0.733 8.948 8.270 -0.090 0.000 0.425 208 N N -0.973 117.677 118.700 -0.084 0.000 2.058 208 N HA -0.265 nan 4.740 nan 0.000 0.191 208 N C 2.017 177.520 175.510 -0.012 0.000 1.037 208 N CA 3.380 56.419 53.050 -0.019 0.000 0.848 208 N CB -0.259 38.215 38.487 -0.021 0.000 1.021 208 N HN -0.095 8.217 8.380 -0.077 0.022 0.422 209 T N 3.385 117.894 114.554 -0.074 0.000 2.708 209 T HA -0.296 nan 4.350 nan 0.000 0.266 209 T C 1.789 176.501 174.700 0.020 0.000 1.037 209 T CA 4.317 66.346 62.100 -0.118 0.000 1.146 209 T CB -0.469 68.200 68.868 -0.331 0.000 0.865 209 T HN -0.449 7.729 8.240 -0.103 0.000 0.435 210 R N 1.664 122.176 120.500 0.020 0.000 2.094 210 R HA -0.494 nan 4.340 nan 0.000 0.239 210 R C 1.913 178.374 176.300 0.269 0.000 1.137 210 R CA 3.830 60.025 56.100 0.158 0.000 0.943 210 R CB -0.085 30.197 30.300 -0.030 0.000 0.850 210 R HN 0.251 8.479 8.270 -0.070 0.000 0.433 211 H N -1.590 117.568 119.070 0.146 0.000 2.423 211 H HA -0.261 nan 4.556 nan 0.000 0.297 211 H C 2.690 178.086 175.328 0.113 0.000 1.075 211 H CA 2.656 58.771 56.048 0.111 0.000 1.342 211 H CB 0.030 29.830 29.762 0.063 0.000 1.395 211 H HN 0.065 8.325 8.280 -0.035 0.000 0.530 212 E N 0.201 120.548 120.200 0.245 0.000 2.058 212 E HA -0.430 nan 4.350 nan 0.000 0.194 212 E C 2.194 178.933 176.600 0.231 0.000 0.997 212 E CA 2.932 59.444 56.400 0.185 0.000 0.801 212 E CB -0.146 29.641 29.700 0.144 0.000 0.746 212 E HN -0.471 7.943 8.360 0.213 0.074 0.450 213 F N 0.859 120.934 119.950 0.208 0.000 2.051 213 F HA -0.343 nan 4.527 nan 0.000 0.296 213 F C 1.280 177.168 175.800 0.147 0.000 1.122 213 F CA 2.992 61.127 58.000 0.225 0.000 1.201 213 F CB 0.259 39.474 39.000 0.358 0.000 0.978 213 F HN -0.376 8.218 8.300 0.491 0.000 0.472 214 L N -2.814 118.412 121.223 0.004 0.000 2.043 214 L HA -0.458 nan 4.340 nan 0.000 0.212 214 L C 1.829 178.610 176.870 -0.148 0.000 1.075 214 L CA 2.759 57.521 54.840 -0.130 0.000 0.752 214 L CB -0.535 41.603 42.059 0.132 0.000 0.891 214 L HN -0.048 8.396 8.230 0.357 0.000 0.432 215 R N -2.283 118.185 120.500 -0.052 0.000 2.120 215 R HA -0.225 nan 4.340 nan 0.000 0.234 215 R C 0.763 177.009 176.300 -0.090 0.000 1.123 215 R CA 2.169 58.234 56.100 -0.058 0.000 0.975 215 R CB 0.251 30.543 30.300 -0.014 0.000 0.866 215 R HN 0.100 8.382 8.270 0.030 0.006 0.446 216 A N -1.837 120.918 122.820 -0.109 0.000 2.016 216 A HA -0.021 nan 4.320 nan 0.000 0.217 216 A C -0.239 177.282 177.584 -0.106 0.000 1.162 216 A CA 1.093 53.086 52.037 -0.074 0.000 0.662 216 A CB 0.738 19.722 19.000 -0.027 0.000 0.812 216 A HN -0.523 7.437 8.150 -0.113 0.122 0.450 217 V N -1.556 118.182 119.914 -0.293 0.000 2.694 217 V HA -0.256 nan 4.120 nan 0.000 0.306 217 V C 0.321 176.365 176.094 -0.084 0.000 1.054 217 V CA 1.019 63.159 62.300 -0.267 0.000 1.161 217 V CB -0.865 30.715 31.823 -0.405 0.000 0.916 217 V HN -0.551 7.262 8.190 -0.406 0.133 0.490 218 R N 5.740 126.239 120.500 -0.002 0.000 1.024 218 R HA -0.377 nan 4.340 nan 0.000 0.429 218 R C -1.914 174.479 176.300 0.155 0.000 1.365 218 R CA 0.437 56.568 56.100 0.053 0.000 1.302 218 R CB 0.068 30.364 30.300 -0.006 0.000 3.631 218 R HN 0.499 8.751 8.270 -0.031 0.000 0.508 219 H N 1.576 120.542 119.070 -0.173 0.000 3.766 219 H HA 0.309 nan 4.556 nan 0.000 0.346 219 H C -1.416 173.740 175.328 -0.286 0.000 1.689 219 H CA -1.363 54.513 56.048 -0.287 0.000 1.205 219 H CB 3.433 33.106 29.762 -0.149 0.000 1.575 219 H HN 0.328 8.671 8.280 0.104 0.000 0.704 220 H N -0.205 118.936 119.070 0.119 0.000 2.637 220 H HA 0.200 nan 4.556 nan 0.000 0.363 220 H C -0.875 174.486 175.328 0.055 0.000 1.131 220 H CA -0.785 55.296 56.048 0.054 0.000 1.183 220 H CB 2.343 32.116 29.762 0.017 0.000 1.637 220 H HN 0.084 8.412 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.097 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667